[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate

C16H17F3O3S2 — CID 176551410

IUPAC[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(Cc1ccc(-c2ccccc2)cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H17F3O3S2/c1-23(2,22-24(20,21)16(17,18)19)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyIETUFWBERLPOSR-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.70
Rot. Bonds5

About [dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate

[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 176551410) has the molecular formula C16H17F3O3S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is [dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID176551410
Molecular FormulaC16H17F3O3S2
Molecular Weight378.44 g/mol
Exact Mass378.06
IUPAC Name[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(Cc1ccc(-c2ccccc2)cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H17F3O3S2/c1-23(2,22-24(20,21)16(17,18)19)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyIETUFWBERLPOSR-UHFFFAOYSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 176551410) is [dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate is CS(C)(Cc1ccc(-c2ccccc2)cc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is IETUFWBERLPOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3S2/c1-23(2,22-24(20,21)16(17,18)19)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of [dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
[dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 378.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[(4-phenylphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 176551410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).